N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

C20H22ClN3O3S — CID 46557565

IUPACN-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-28(26,27)22-17-9-6-16(7-10-17)8-11-20(25)24-14-12-23(13-15-24)19-5-3-2-4-18(19)21/h2-11,22H,12-15H2,1H3/b11-8+
InChIKeyCEKWPBCSFKEMRE-DHZHZOJOSA-N
MW419.93 g/mol
LogP3.07
Rot. Bonds5

About N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (PubChem CID 46557565) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
PubChem CID46557565
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC NameN-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-28(26,27)22-17-9-6-16(7-10-17)8-11-20(25)24-14-12-23(13-15-24)19-5-3-2-4-18(19)21/h2-11,22H,12-15H2,1H3/b11-8+
InChIKeyCEKWPBCSFKEMRE-DHZHZOJOSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
N-[4-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methanesulfonamide
CID 55550228
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-(4-ethylphenyl)prop-2-en-1-one
CID 9209995
N-[4-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 51650371
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372116
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
N-[4-[(E)-3-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 55963245
2-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]acetamide
CID 134030137
4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 5164208
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
N-[4-[(E)-3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenyl]methanesulfonamide
CID 31293430
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide (CID 46557565) is N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)N2CCN(c3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is CEKWPBCSFKEMRE-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-28(26,27)22-17-9-6-16(7-10-17)8-11-20(25)24-14-12-23(13-15-24)19-5-3-2-4-18(19)21/h2-11,22H,12-15H2,1H3/b11-8+.
What are the key properties of N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 419.93 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46557565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).